piperazine-1,4-diium bis-2,4,6-trinitrophenolate | 1223-89-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 英文名称: piperazine-1,4-diium bis-2,4,6-trinitrophenolate
• 英文别名: piperazine; dipicrate；Piperazin; Dipicrat；Piperazin; Picrat；Piperazine, picrate；piperazine;2,4,6-trinitrophenol
• CAS: 1223-89-8；6091-39-0；65816-17-3
• 化学式: C₄H₁₀N₂*2C₆H₃N₃O₇
• 分子量: 544.348
• InChiKey: KGXJTDPZKXBGOI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.3
• 重原子数：
  22
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  182
• 氢给体数：
  3
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  哌嗪 、 苦味酸 在 盐酸 作用下， 以 水 为溶剂， 反应 480.0h， 生成 piperazine-1,4-diium bis-2,4,6-trinitrophenolate
  参考文献：
  名称：

  Synthesis, growth, structural and optical studies of organic nonlinear optical material – Piperazine-1,4-diium bis 2,4,6-trinitrophenolate

  摘要：

  Piperazine-1,4-diium bis 2,4,6-trinitrophenolate is one of the useful organic materials with nonlinear optical (NLO) and pharmaceutical applications. The material was grown by slow evaporation solution growth method at room temperature. The crystal system and lattice parameters were identified by single crystal XRD analysis. The grown material crystallizes in monoclinic system with P21/n space group. The main functional groups NH2, NO2, CN, CC, and phenolic 'O' atom were identified using FTIR analysis. The protons and carbons of grown crystal with various chemical environments were studied by 1H and 13C NMR spectroscopy to confirm the molecular structure. The optical properties of the crystal were studied by UV-vis-NIR spectroscopy and the transmission 100% range starts from 532 nm onwards. The optical band gap was measured as 2.63 eV from the plot of (αhν)2 versus hν. The thermal stability was detected at 304.1°C using TG-DTA analysis. The dielectric studies of the sample were carried out at different temperatures in the frequency range from 50 Hz to 5 MHz to establish the dielectric nature of the crystal. Photoconductivity measurements were carried out on the grown crystal. The Second Harmonic Generation (SHG) of the crystal was tested to confirm the nonlinear optical property.

  DOI：

  10.1016/j.saa.2014.04.095